Structure of PDB 3hgi Chain A Binding Site BS02

Receptor Information
>3hgi Chain A (length=258) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEG
GEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPM
REEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEW
NLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLH
LIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVT
YNFVLDPA
Ligand information
Ligand IDCO3
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)([O-])[O-]
ACDLabs 10.04
CACTVS 3.341		[O-]C([O-])=O
FormulaC O3
NameCARBONATE ION
ChEMBL
DrugBankDB14531
ZINC
PDB chain3hgi Chain A Residue 282 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hgi Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		H155 A156 Y162 Y196 H220 H222
Binding residue
(residue number reindexed from 1)		H133 A134 Y140 Y174 H198 H200
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y162 Y196 R217 H220 H222
Catalytic site (residue number reindexed from 1) Y140 Y174 R195 H198 H200
Enzyme Commision number 1.13.11.1: catechol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018576 catechol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0009712 catechol-containing compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3hgi, PDBe:3hgi, PDBj:3hgi
PDBsum3hgi
PubMed20040374
UniProtP95607|CATA_RHOOP Catechol 1,2-dioxygenase (Fragment) (Gene Name=catA)

[Back to BioLiP]